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choderalab / modelforge

Infrastructure to implement and train NNPs
https://modelforge.readthedocs.io/en/latest/
MIT License
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Implement SPICE curation with openff level theory #19

Closed chrisiacovella closed 10 months ago

chrisiacovella commented 10 months ago

As the title suggests, add in routines to fetch the openFF level of theory for the SPICE dataset from qcarchive.